logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC06689853

 MMsINC code: MMs01185036
Type: Neutral
Formula: C18H21ClFN3O
SMILES:   Clc1cccc(F)c1Cn1ccnc1CN(C(=O)C(C)C)CC=C
InChI:   InChI=1/C18H21ClFN3O/c1-4-9-23(18(24)13(2)3)12-17-21-8-10-22(17)11-14-15(19)6-5-7-16(14)20/h4-8,10,13H,1,9,11-12H2,2-3H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=60.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.837 g/mol  logS: -3.45937  SlogP: 4.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265812  Sterimol/B1: 2.3626  Sterimol/B2: 4.17325  Sterimol/B3: 5.86293
  Sterimol/B4: 8.70709  Sterimol/L: 13.2264 
 
 Surface and Volume Properties
  Accessible surface: 568.485  Positive charged surface: 338.462  Negative charged surface: 230.022  Volume: 332.75
  Hydrophobic surface: 434.176  Hydrophilic surface: 134.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.